Information card for entry 7218298

Structure parameters

• Chemical name: (E)-2-(4-(2-(anthracen-9-yl)vinyl)-3-cyano-5,5-dimethylfuran-2(5H)-ylidene)malononitrile
• Formula: C26 H17 N3 O
• Calculated formula: C26 H17 N3 O
• SMILES: O1C(C(=C(C1(C)C)/C=C/c1c2ccccc2cc2ccccc12)C#N)=C(C#N)C#N
• Title of publication: Effect of torsional twist on 2nd order non-linear optical activity of anthracene and pyrene tricyanofuran derivatives.
• Authors of publication: Planells, Miquel; Pizzotti, Maddalena; Nichol, Gary S.; Tessore, Francesca; Robertson, Neil
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 23404 - 23411
• a: 10.3685 ± 0.0007 Å
• b: 26.786 ± 0.0014 Å
• c: 7.3961 ± 0.0006 Å
• α: 90°
• β: 104.892 ± 0.008°
• γ: 90°
• Cell volume: 1985.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No